An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3-Reference-Cited by-同舟云学术

An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

Published:2020 Issue:28 Volume:22 Page:16421-16430
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Alkorta Ibon¹²³^ORCID,Hill J. Grant⁴⁵⁶⁷^ORCID,Legon Anthony C.⁸⁹¹⁰¹¹⁷^ORCID

Affiliation:

1. Instituto de Química Médica (IQM-CSIC)

2. E-28006 Madrid

3. Spain

4. Department of Chemistry

5. University of Sheffield

6. Sheffield S3 7HF

7. UK

8. School of Chemistry

9. University of Bristol

10. Cantocks Close

11. Bristol BS8 1TS

Abstract

Alkali–metal bonds formed by LiR and NaR (R = F, H, CH₃) with each of the Lewis bases OC, HCN, H₂O, H₃N, H₂S and H₃P are investigated ab initio at the CCSD(T)/AVTZ and CCSD(T)/awCVTZ levels to characterise these non-covalent interactions.

Funder

University of Bristol

Ministerio de Ciencia, Innovación y Universidades

Comunidad de Madrid

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02697B

Reference47 articles.

1. POLARITY AND IONIZATION FROM THE STANDPOINT OF THE LEWIS THEORY OF VALENCE.